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CAS 251634-22-7 DYNAMIN INHIBITORY PEPTIDE, MYRISTOYLATED molecular structure lightbox
CAS RN: 251634-22-7

DYNAMIN INHIBITORY PEPTIDE, MYRISTOYLATED

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  • Product code: starshine_CAS251634-22-7
  • Purity/Analytical Methods: >99.0%
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251634-22-7 / (2S)-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(tetradecanoylamino)pentanediamide

Standard CAS: 251634-22-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
251634-22-7
Multi CAS
No
Molecular Formula
C61H107N19O14
Molecular Weight
1330.600000
Exact Mass
1329.824489
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N
InChI
InChI=1S/C61H107N19O14/c1-5-6-7-8-9-10-11-12-13-14-15-26-48(84)72-39(27-28-46(62)82)52(87)77-49(36(2)3)59(94)80-33-20-25-45(80)56(91)76-42(35-81)54(89)74-40(22-17-30-70-61(67)68)58(93)79-32-19-24-44(79)55(90)75-41(34-47(63)83)53(88)73-38(21-16-29-69-60(65)66)51(86)71-37(4)57(92)78-31-18-23-43(78)50(64)85/h36-45,49,81H,5-35H2,1-4H3,(H2,62,82)(H2,63,83)(H2,64,85)(H,71,86)(H,72,84)(H,73,88)(H,74,89)(H,75,90)(H,76,91)(H,77,87)(H4,65,66,69)(H4,67,68,70)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
InChIKey
IFTSFTVOMZTNME-ZUSDHBTASA-N

Computed Properties

Structural Parameters

Heavy atom count
94
Fraction Csp3
0.75
Rotatable bonds
44
H-bond acceptors
16
H-bond donors
15
Molar refractivity
347.65
TPSA
542.93

LogP / Solubility

WLOGP
-3.54
MLOGP
-2.98
XLogP3
-1.4
Consensus LogP
-2.64
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.35

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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